CID 153495295

C32H18BN3OPt — CID 153495295

IUPAC—
SMILES[Pt+2].[c-]1c(-c2ccccn2)ccc2c1N1B(c3ccccc3-2)c2ccccc2-c2ccc(-c3ncco3)[c-]c21
InChIInChI=1S/C32H18BN3O.Pt/c1-3-9-27-23(7-1)25-14-12-21(29-11-5-6-16-34-29)19-30(25)36-31-20-22(32-35-17-18-37-32)13-15-26(31)24-8-2-4-10-28(24)33(27)36;/h1-18H;/q-2;+2
InChIKeyRHTMXOITJGJBDD-UHFFFAOYSA-N
MW666.41 g/mol
LogP5.91
Rot. Bonds2

About CID 153495295

CID 153495295 (PubChem CID 153495295) has the molecular formula C32H18BN3OPt and a molecular weight of 666.41 g/mol.

Molecular Properties

Compound NameCID 153495295
PubChem CID153495295
Molecular FormulaC32H18BN3OPt
Molecular Weight666.41 g/mol
Exact Mass666.12
IUPAC Name—
SMILES[Pt+2].[c-]1c(-c2ccccn2)ccc2c1N1B(c3ccccc3-2)c2ccccc2-c2ccc(-c3ncco3)[c-]c21
InChIInChI=1S/C32H18BN3O.Pt/c1-3-9-27-23(7-1)25-14-12-21(29-11-5-6-16-34-29)19-30(25)36-31-20-22(32-35-17-18-37-32)13-15-26(31)24-8-2-4-10-28(24)33(27)36;/h1-18H;/q-2;+2
InChIKeyRHTMXOITJGJBDD-UHFFFAOYSA-N
XLogP5.91
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.41
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 153495295 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 153495295?
The IUPAC name of CID 153495295 (CID 153495295) is not available.
What is the SMILES notation for CID 153495295?
The canonical SMILES for CID 153495295 is [Pt+2].[c-]1c(-c2ccccn2)ccc2c1N1B(c3ccccc3-2)c2ccccc2-c2ccc(-c3ncco3)[c-]c21.
What is the InChIKey of CID 153495295?
The InChIKey is RHTMXOITJGJBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18BN3O.Pt/c1-3-9-27-23(7-1)25-14-12-21(29-11-5-6-16-34-29)19-30(25)36-31-20-22(32-35-17-18-37-32)13-15-26(31)24-8-2-4-10-28(24)33(27)36;/h1-18H;/q-2;+2.
What are the key properties of CID 153495295?
CID 153495295 has a molecular weight of 666.41 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153495295 is sourced from PubChem (CID 153495295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).